GENERAL INFO

Title: 000280938
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176219
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12N4O2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -680.513802203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -0.0010 0.0004 0.0011

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0557 -92.8957 -75.7287 -0.4500 24.5764 -2.5759

JOB |

Energies

Energy Value Units
SCF Done: -680.513756258 Eh
Zero-point correction 0.197749 Eh
Thermal correction to Energy 0.213838 Eh
Thermal correction to Enthalpy 0.214782 Eh
Thermal correction to Gibbs Free Energy 0.153657 Eh
Sum of electronic and zero-point Energies -680.316007 Eh
Sum of electronic and thermal Energies -680.299918 Eh
Sum of electronic and thermal Enthalpies -680.298974 Eh
Sum of electronic and thermal Free Energies -680.360099 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 0.0011 -0.0002 0.0011

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5550 -91.8824 -85.2439 5.9475 -27.6537 -3.5422

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